(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C19H32N3O5P — CID 54074382

IUPAC(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCN)C(=O)O
InChIInChI=1S/C19H32N3O5P/c1-14(2)12-17(19(24)25)21-18(23)16(13-15-8-4-3-5-9-15)22-28(26,27)11-7-6-10-20/h3-5,8-9,14,16-17H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)(H2,22,26,27)/t16-,17-/m0/s1
InChIKeyMIQVNLSWTZJHKM-IRXDYDNUSA-N
MW413.46 g/mol
LogP1.73
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 54074382) has the molecular formula C19H32N3O5P and a molecular weight of 413.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID54074382
Molecular FormulaC19H32N3O5P
Molecular Weight413.46 g/mol
Exact Mass413.21
IUPAC Name(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCN)C(=O)O
InChIInChI=1S/C19H32N3O5P/c1-14(2)12-17(19(24)25)21-18(23)16(13-15-8-4-3-5-9-15)22-28(26,27)11-7-6-10-20/h3-5,8-9,14,16-17H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)(H2,22,26,27)/t16-,17-/m0/s1
InChIKeyMIQVNLSWTZJHKM-IRXDYDNUSA-N
XLogP1.73
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 18307520
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18304168
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18750517
(2S)-6-amino-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 137348719
(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 139797469
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
(2S)-2-[[(2S)-2-[[ethoxy(methyl)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54451073
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18306360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 54074382) is (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is MIQVNLSWTZJHKM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H32N3O5P/c1-14(2)12-17(19(24)25)21-18(23)16(13-15-8-4-3-5-9-15)22-28(26,27)11-7-6-10-20/h3-5,8-9,14,16-17H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)(H2,22,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 413.46 g/mol, XLogP of 1.73, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54074382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).