(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid

C22H35N3O5S — CID 144951064

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@H](COCN[C@@H](Cc1ccccc1)C(=O)O)CC(C)C
InChIInChI=1S/C22H35N3O5S/c1-16(2)11-18(25-21(27)19(23-14-26)9-10-31-3)13-30-15-24-20(22(28)29)12-17-7-5-4-6-8-17/h4-8,14,16,18-20,24H,9-13,15H2,1-3H3,(H,23,26)(H,25,27)(H,28,29)/t18-,19-,20-/m0/s1
InChIKeyHLQNACGRBRFVIH-UFYCRDLUSA-N
MW453.61 g/mol
LogP1.64
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid (PubChem CID 144951064) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
PubChem CID144951064
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@H](COCN[C@@H](Cc1ccccc1)C(=O)O)CC(C)C
InChIInChI=1S/C22H35N3O5S/c1-16(2)11-18(25-21(27)19(23-14-26)9-10-31-3)13-30-15-24-20(22(28)29)12-17-7-5-4-6-8-17/h4-8,14,16,18-20,24H,9-13,15H2,1-3H3,(H,23,26)(H,25,27)(H,28,29)/t18-,19-,20-/m0/s1
InChIKeyHLQNACGRBRFVIH-UFYCRDLUSA-N
XLogP1.64
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 11763007
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[2-[[2-(formyloxyamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 174409901
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
CID 124928898
1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 20832988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid (CID 144951064) is (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid is CSCC[C@H](NC=O)C(=O)N[C@H](COCN[C@@H](Cc1ccccc1)C(=O)O)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid?
The InChIKey is HLQNACGRBRFVIH-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-16(2)11-18(25-21(27)19(23-14-26)9-10-31-3)13-30-15-24-20(22(28)29)12-17-7-5-4-6-8-17/h4-8,14,16,18-20,24H,9-13,15H2,1-3H3,(H,23,26)(H,25,27)(H,28,29)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid has a molecular weight of 453.61 g/mol, XLogP of 1.64, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 144951064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).