(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C20H29N3O6 — CID 54312155

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-12(2)10-15(22-17(24)13(3)21-20(28)29-4)18(25)23-16(19(26)27)11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)/t13-,15+,16+/m1/s1
InChIKeySLQLSSSCZMEBFT-KBMXLJTQSA-N
MW407.47 g/mol
LogP1.07
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 54312155) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID54312155
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-12(2)10-15(22-17(24)13(3)21-20(28)29-4)18(25)23-16(19(26)27)11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)/t13-,15+,16+/m1/s1
InChIKeySLQLSSSCZMEBFT-KBMXLJTQSA-N
XLogP1.07
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
CID 67335724
CID 67335724
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethoxyphosphorylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 101157170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 54312155) is (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is COC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SLQLSSSCZMEBFT-KBMXLJTQSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12(2)10-15(22-17(24)13(3)21-20(28)29-4)18(25)23-16(19(26)27)11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,21,28)(H,22,24)(H,23,25)(H,26,27)/t13-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.47 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54312155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).