(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid

C25H34N4O4 — CID 44572381

IUPAC(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N4O4/c1-17(2)13-22(24(31)32)29-25(33)28-21(15-19-11-7-4-8-12-19)23(30)27-16-20(26)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m1/s1
InChIKeyHFOIPXWDPOXBJL-FSSWDIPSSA-N
MW454.57 g/mol
LogP2.08
Rot. Bonds12

About (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 44572381) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid
PubChem CID44572381
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N4O4/c1-17(2)13-22(24(31)32)29-25(33)28-21(15-19-11-7-4-8-12-19)23(30)27-16-20(26)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m1/s1
InChIKeyHFOIPXWDPOXBJL-FSSWDIPSSA-N
XLogP2.08
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
CID 44572321
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175763033
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid (CID 44572381) is (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HFOIPXWDPOXBJL-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-17(2)13-22(24(31)32)29-25(33)28-21(15-19-11-7-4-8-12-19)23(30)27-16-20(26)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 454.57 g/mol, XLogP of 2.08, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 44572381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).