(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid

C24H37N3O7 — CID 46930349

IUPAC(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H37N3O7/c1-17(2)21(22(30)26-19(15-28)23(31)32)27-20(29)13-9-4-3-5-10-14-25-24(33)34-16-18-11-7-6-8-12-18/h6-8,11-12,17,19,21,28H,3-5,9-10,13-16H2,1-2H3,(H,25,33)(H,26,30)(H,27,29)(H,31,32)/t19-,21-/m0/s1
InChIKeyYLRLHSKDGFYEGT-FPOVZHCZSA-N
MW479.57 g/mol
LogP1.96
Rot. Bonds16

About (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid (PubChem CID 46930349) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
PubChem CID46930349
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H37N3O7/c1-17(2)21(22(30)26-19(15-28)23(31)32)27-20(29)13-9-4-3-5-10-14-25-24(33)34-16-18-11-7-6-8-12-18/h6-8,11-12,17,19,21,28H,3-5,9-10,13-16H2,1-2H3,(H,25,33)(H,26,30)(H,27,29)(H,31,32)/t19-,21-/m0/s1
InChIKeyYLRLHSKDGFYEGT-FPOVZHCZSA-N
XLogP1.96
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate
CID 71660926
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 59187358
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 59187266
(2S)-6-amino-2-[[(2R)-1-[[1-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 68553356

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid (CID 46930349) is (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCCCCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid?
The InChIKey is YLRLHSKDGFYEGT-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-17(2)21(22(30)26-19(15-28)23(31)32)27-20(29)13-9-4-3-5-10-14-25-24(33)34-16-18-11-7-6-8-12-18/h6-8,11-12,17,19,21,28H,3-5,9-10,13-16H2,1-2H3,(H,25,33)(H,26,30)(H,27,29)(H,31,32)/t19-,21-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid has a molecular weight of 479.57 g/mol, XLogP of 1.96, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 46930349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).