(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid

C28H37NO10 — CID 95373999

IUPAC(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H37NO10/c1-15-9-10-19-16(2)25(36-26-28(19)18(15)13-14-27(3,37-26)38-39-28)35-21(31)12-11-20(30)29-22(24(33)34)23(32)17-7-5-4-6-8-17/h4-8,15-16,18-19,22-23,25-26,32H,9-14H2,1-3H3,(H,29,30)(H,33,34)/t15-,16-,18+,19+,22+,23+,25-,26-,27-,28-/m1/s1
InChIKeyNQQTYPVPNXLGIQ-UPITVEGHSA-N
MW547.60 g/mol
LogP2.82
Rot. Bonds8

About (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid

(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 95373999) has the molecular formula C28H37NO10 and a molecular weight of 547.60 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
PubChem CID95373999
Molecular FormulaC28H37NO10
Molecular Weight547.60 g/mol
Exact Mass547.24
IUPAC Name(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H37NO10/c1-15-9-10-19-16(2)25(36-26-28(19)18(15)13-14-27(3,37-26)38-39-28)35-21(31)12-11-20(30)29-22(24(33)34)23(32)17-7-5-4-6-8-17/h4-8,15-16,18-19,22-23,25-26,32H,9-14H2,1-3H3,(H,29,30)(H,33,34)/t15-,16-,18+,19+,22+,23+,25-,26-,27-,28-/m1/s1
InChIKeyNQQTYPVPNXLGIQ-UPITVEGHSA-N
XLogP2.82
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid (CID 95373999) is (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid is C[C@H]1[C@H](OC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NQQTYPVPNXLGIQ-UPITVEGHSA-N. The full InChI is InChI=1S/C28H37NO10/c1-15-9-10-19-16(2)25(36-26-28(19)18(15)13-14-27(3,37-26)38-39-28)35-21(31)12-11-20(30)29-22(24(33)34)23(32)17-7-5-4-6-8-17/h4-8,15-16,18-19,22-23,25-26,32H,9-14H2,1-3H3,(H,29,30)(H,33,34)/t15-,16-,18+,19+,22+,23+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid?
(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 547.60 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 95373999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).